2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 712434
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2cc(C(=O)N)ccn2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccc(c1)C(=O)N)CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-24-17(13-25-8-2-3-9-25)22-23-19(24)15-5-4-10-26(12-15)16-11-14(18(20)27)6-7-21-16/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H2,20,27)
• InChIKey: SBXFWKFTJLHRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.855574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2261688
• LogD (pH = 7.4): 0.25311252
• Log P: 0.4225045
• 摩尔折射率: 107.2829 cm^3
• 极化性: 39.116234 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.38
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5